UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25462771
25462771
25462766
25462766

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Popular Name: (1R)-2,2-dichloro-1-methyl-N-quinoxalin-6-yl-cyclopropanecarboxamide (1R)-2,2-dichloro-1-methyl-N-qui…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 5.1 -11.94 1 4 0 55 296.157 2 ↓

Analogs

25462771
25462771
25462766
25462766

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dichloro-1-methyl-N-quinoxalin-6-yl-cyclopropanecarboxamide (1S)-2,2-dichloro-1-methyl-N-qui…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 5.1 -11.8 1 4 0 55 296.157 2 ↓

Analogs

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Popular Name: (1R,2S)-2-nitro-N-quinoxalin-6-yl-cyclopropanecarboxamide (1R,2S)-2-nitro-N-quinoxalin-6-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 4.76 -21.23 1 7 0 101 258.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-nitro-N-quinoxalin-6-yl-cyclopropanecarboxamide (1S,2S)-2-nitro-N-quinoxalin-6-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 3.82 -14.08 1 7 0 101 258.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-nitro-N-quinoxalin-6-yl-cyclopropanecarboxamide (1R,2R)-2-nitro-N-quinoxalin-6-y…

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 3.81 -14.22 1 7 0 101 258.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-nitro-N-quinoxalin-6-yl-cyclopropanecarboxamide (1S,2R)-2-nitro-N-quinoxalin-6-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 4.77 -21.12 1 7 0 101 258.237 3 ↓

Parameters Provided:

ring.id = 513392
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 513392 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513392&filter.purchasability=annotated

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